1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C25H22F3NO2 — CID 4262846

IUPAC1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(-c2ccccc2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3NO2/c26-25(27,28)21-9-4-8-20(16-21)23(29-15-5-10-22(29)24(30)31)19-13-11-18(12-14-19)17-6-2-1-3-7-17/h1-4,6-9,11-14,16,22-23H,5,10,15H2,(H,30,31)
InChIKeyQTCVOLKYWQIJEF-UHFFFAOYSA-N
MW425.45 g/mol
LogP6.01
Rot. Bonds5

About 1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4262846) has the molecular formula C25H22F3NO2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID4262846
Molecular FormulaC25H22F3NO2
Molecular Weight425.45 g/mol
Exact Mass425.16
IUPAC Name1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(-c2ccccc2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3NO2/c26-25(27,28)21-9-4-8-20(16-21)23(29-15-5-10-22(29)24(30)31)19-13-11-18(12-14-19)17-6-2-1-3-7-17/h1-4,6-9,11-14,16,22-23H,5,10,15H2,(H,30,31)
InChIKeyQTCVOLKYWQIJEF-UHFFFAOYSA-N
XLogP6.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 4262846) is 1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc(-c2ccccc2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QTCVOLKYWQIJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO2/c26-25(27,28)21-9-4-8-20(16-21)23(29-15-5-10-22(29)24(30)31)19-13-11-18(12-14-19)17-6-2-1-3-7-17/h1-4,6-9,11-14,16,22-23H,5,10,15H2,(H,30,31).
What are the key properties of 1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 425.45 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4262846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).